| C-H键核自旋偶合常数和伸缩频率的最大键级杂化轨道研究 |
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| 引用本文： | 黄荣谊,叶世勇.C-H键核自旋偶合常数和伸缩频率的最大键级杂化轨道研究[J].安庆师范学院学报(自然科学版),2010,16(3):85-88. |
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| 作者姓名： | 黄荣谊 叶世勇 |
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| 作者单位： | 安庆师范学院化学化工学院,功能配合物安徽省重点实验室,安徽,安庆,246011;安徽师范大学,化学与材料科学学院,安徽,芜湖,241000 |
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| 基金项目： | 安徽高校省级自然科学重点研究项目，安徽高校省级优秀青年人才基金项目 |
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| 摘 要： | 利用PM3级别上的最大重迭对称性分子轨道法和最大键级杂化轨道方法,计算了系列碳氢化合物的杂化轨道,拟合出了计算C—H键核自旋偶合常数和伸缩频率的简单关系式。研究了各种碳氢化合物中不同的C—H键核自旋偶合常数和伸缩频率。结果表明,碳氢化合物中的C—H核自旋偶合常数和伸缩频率主要取决于碳原子的轨道杂化作用,为从简单价键理论角度解释和计算1JCH和νCH提供了一种简便直观的方法。
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| 关 键 词： | 偶合常数 伸缩频率 最大重迭对称性分子轨道 最大键级杂化轨道 |
Maximum Bond Order Hybrid Orbital Study of the C-H Coupling Constants and Stretching Frequencies of Hydrocarbons |
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| HUANG Rong-yi,YE Shi-yong.Maximum Bond Order Hybrid Orbital Study of the C-H Coupling Constants and Stretching Frequencies of Hydrocarbons[J].Journal of Anqing Teachers College(Natural Science Edition),2010,16(3):85-88. |
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| Authors: | HUANG Rong-yi YE Shi-yong |
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| Institution: | HUANG Rong-yi1,YE Shi-yong2(1.Anhui Key Laboratory of Functional Coordination Compounds,School of Chemistry , Chemical Engineering,Anqing Teachers College,Anqing 246011,China,2.College of Chemistry , Material Science,Anhui Normal University,Wuhu 241000,China) |
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| Abstract: | A simple relationship between the nuclear spin-spin coupling constants and the stretching frequencies of the C—H and the s-character of hybrid orbitals is formulated.The relationship obtained is applied to the calculation of the 1JCH and νCH for a number of hydrocarbons based on the maximum overlap symmetry molecular orbital(MOSMO) method under PM3 approximation and the maximum bond order hybrid orbital(MBOHO) procedure.The calculated values are well in good agreement with the experimental data,which supports the s-character of the corresponding C atom in hydrocarbons is dominant factors in determining carbon-Hydrogen spin-spin Coupling constants across one bond and the C—H stretching frequencies.Thus we are able to interpret and calculate the 1JCH and νCH values based on the simple valence bond theory. |
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| Keywords: | coupling constant stretching frequency maximum overlap symmetry molecular orbital aximum bond order hybrid orbital |
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